6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one

C20H17N3O3S — CID 4164462

IUPAC6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(C)c2cc1OCc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C20H17N3O3S/c1-12-9-19(24)26-17-8-13(2)16(10-15(12)17)25-11-18-22-23-20(27-18)21-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyWUVYQBLBQLSUBX-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.58
Rot. Bonds5

About 6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one

6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one (PubChem CID 4164462) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one.

Molecular Properties

Compound Name6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one
PubChem CID4164462
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(C)c2cc1OCc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C20H17N3O3S/c1-12-9-19(24)26-17-8-13(2)16(10-15(12)17)25-11-18-22-23-20(27-18)21-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyWUVYQBLBQLSUBX-UHFFFAOYSA-N
XLogP4.58
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
CID 10002406
[3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone
CID 10982591
7-anilino-4-methylchromen-2-one
CID 804341
4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one
CID 139218816
[5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614117
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80607865
6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7863181
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
[5-[(3-methyl-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613612
6-chloro-4-methyl-7-(1,2-thiazol-5-ylmethoxy)chromen-2-one
CID 166372173
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid
CID 14709600

Frequently Asked Questions

What is the IUPAC name of 6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one?
The IUPAC name of 6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one (CID 4164462) is 6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one.
What is the SMILES notation for 6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one?
The canonical SMILES for 6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(C)c2cc1OCc1nnc(Nc2ccccc2)s1.
What is the InChIKey of 6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one?
The InChIKey is WUVYQBLBQLSUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-12-9-19(24)26-17-8-13(2)16(10-15(12)17)25-11-18-22-23-20(27-18)21-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,23).
What are the key properties of 6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one?
6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one has a molecular weight of 379.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one is sourced from PubChem (CID 4164462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).